N-methyl-2-{[(methylcarbamoyl)methyl]amino}benzamide

• ChemBase ID: 253643
• Molecular Formular: C11H15N3O2
• Molecular Mass: 221.2557
• Monoisotopic Mass: 221.11642674
• SMILES: c1(C(=O)NC)c(NCC(=O)NC)cccc1
• Canonical SMILES: CNC(=O)CNc1ccccc1C(=O)NC
• InChI: InChI=1S/C11H15N3O2/c1-12-10(15)7-14-9-6-4-3-5-8(9)11(16)13-2/h3-6,14H,7H2,1-2H3,(H,12,15)(H,13,16)
• InChIKey: RWJCHFUFXBULGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-2-{[(methylcarbamoyl)methyl]amino}benzamide
• IUPAC Traditional name: N-methyl-2-{[(methylcarbamoyl)methyl]amino}benzamide
• Synonyms: N-methyl-2-{[2-(methylamino)-2-oxoethyl]amino}benzamide

Database IDs

• MDL Number: MFCD09376374
• PubChem SID: 164309553
• PubChem CID: 16227946

CALCULATED PROPERTIES

• Acid pKa: 14.053945
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.065056846
• LogD (pH = 7.4): 0.06505697
• Log P: 0.06505706
• Molar Refractivity: 63.0304 cm^3
• Polarizability: 22.896242 Å^3
• Polar Surface Area: 70.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.0010

Product Information

• Purity: 95%